1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one

C16H22N2O4 — CID 162632535

IUPAC1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1C[C@H]2COC[C@@]2(CO)C1
InChIInChI=1S/C16H22N2O4/c1-12-3-2-4-15(21)18(12)6-5-14(20)17-7-13-8-22-11-16(13,9-17)10-19/h2-4,13,19H,5-11H2,1H3/t13-,16-/m0/s1
InChIKeyXCRJYFGFYSAXQL-BBRMVZONSA-N
MW306.36 g/mol
LogP0.01
Rot. Bonds4

About 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one

1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one (PubChem CID 162632535) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one.

Molecular Properties

Compound Name1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one
PubChem CID162632535
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one
SMILESCc1cccc(=O)n1CCC(=O)N1C[C@H]2COC[C@@]2(CO)C1
InChIInChI=1S/C16H22N2O4/c1-12-3-2-4-15(21)18(12)6-5-14(20)17-7-13-8-22-11-16(13,9-17)10-19/h2-4,13,19H,5-11H2,1H3/t13-,16-/m0/s1
InChIKeyXCRJYFGFYSAXQL-BBRMVZONSA-N
XLogP0.01
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The IUPAC name of 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one (CID 162632535) is 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one.
What is the SMILES notation for 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The canonical SMILES for 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one is Cc1cccc(=O)n1CCC(=O)N1C[C@H]2COC[C@@]2(CO)C1.
What is the InChIKey of 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one?
The InChIKey is XCRJYFGFYSAXQL-BBRMVZONSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-12-3-2-4-15(21)18(12)6-5-14(20)17-7-13-8-22-11-16(13,9-17)10-19/h2-4,13,19H,5-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one?
1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one has a molecular weight of 306.36 g/mol, XLogP of 0.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3aR,6aS)-3a-(hydroxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-oxopropyl]-6-methylpyridin-2-one is sourced from PubChem (CID 162632535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).